3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide

C21H28N2O2 — CID 94821491

IUPAC3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide
SMILESCOc1cccc(N2CC[C@@H](CNC(=O)C=C(C3CC3)C3CC3)C2)c1
InChIInChI=1S/C21H28N2O2/c1-25-19-4-2-3-18(11-19)23-10-9-15(14-23)13-22-21(24)12-20(16-5-6-16)17-7-8-17/h2-4,11-12,15-17H,5-10,13-14H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyOWFZHSUOYDZGFE-HNNXBMFYSA-N
MW340.47 g/mol
LogP3.38
Rot. Bonds7

About 3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide

3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide (PubChem CID 94821491) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide
PubChem CID94821491
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide
SMILESCOc1cccc(N2CC[C@@H](CNC(=O)C=C(C3CC3)C3CC3)C2)c1
InChIInChI=1S/C21H28N2O2/c1-25-19-4-2-3-18(11-19)23-10-9-15(14-23)13-22-21(24)12-20(16-5-6-16)17-7-8-17/h2-4,11-12,15-17H,5-10,13-14H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyOWFZHSUOYDZGFE-HNNXBMFYSA-N
XLogP3.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid
CID 122000111
N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(2-methylphenyl)acetamide
CID 95296545
N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide
CID 95285621
1-(dicyclopropylmethyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 95300449
2-[(1S)-cyclopent-2-en-1-yl]-N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 95310394
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 119871027
1-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 98760898
1-(4-hydroxycyclohexyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 95300487
4-(methoxymethyl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 120645829
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride
CID 119871026
(3R)-3-(hydroxymethyl)-N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide
CID 98763526
(2S)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 122081483

Frequently Asked Questions

What is the IUPAC name of 3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide?
The IUPAC name of 3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide (CID 94821491) is 3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide?
The canonical SMILES for 3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide is COc1cccc(N2CC[C@@H](CNC(=O)C=C(C3CC3)C3CC3)C2)c1.
What is the InChIKey of 3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide?
The InChIKey is OWFZHSUOYDZGFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-25-19-4-2-3-18(11-19)23-10-9-15(14-23)13-22-21(24)12-20(16-5-6-16)17-7-8-17/h2-4,11-12,15-17H,5-10,13-14H2,1H3,(H,22,24)/t15-/m0/s1.
What are the key properties of 3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide?
3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide has a molecular weight of 340.47 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 94821491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).